Publications

Planchestainer, M.; McMaster, J.; Schulz, C.; Paradisi, F.; Albrecht, M., Carbene-induced rescue of catalytic activity in deactivated nitrite reductase mutant. Chem. Eur. J. 2020, 26, 15206-15211, https://doi.org/10.1002/chem.202002444.

Angel, S.; Neises, J.; Dreyer, M.; Friedel Ortega, K.; Behrens, M.; Wang, Y.; Arandiyan, H.; Schulz, C.; Wiggers, H., Spray‐flame synthesis of La(Fe, Co)O₃ nano‐perovskites from metal nitrates. AIChE J. 2020, 66, 1, 216748, https://doi.org/10.1002/aic.16748.

Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F., A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Mol. Phys. 2020, e1797916, https://doi.org/10.1080/00268976.2020.1797916.

Carvajal, L.; Buitrago-Sierra, R.; Santamaría, A.; Angel, S.; Wiggers, H.; Gallego, J., Effect of spray parameters in a spray flame reactor during Fe_xO_y nanoparticles synthesis. J. Therm. Spray Tech. 2020, 29, 368-383, https://doi.org/10.1007/s11666-020-00991-1.

Castillo, R.G.; Henthorn, J.; McGale, J.; Maganas, D.; DeBeer, S., Kβ X-ray emission spectroscopic study of a second-row transition metal (Mo) and its application to nitrogenase related model complexes. Angew. Chem., Int. Ed. 2020, 59, 12965-12975, https://doi.org/10.1002/anie.202003621. German Edition: Angew. Chem. 2020, 132, 13065-13075, https://doi.org/10.1002/ange.202003621.

Cramer, H. H.; Chatterjee, B.; Weyhermüller, T.; Werlé, C.; Leitner, W., Controlling the product platform of carbon dioxide reduction: adaptive catalytic hydrosilylation of CO₂ using a molecular cobalt(II) triazine complex. Angew. Chem., Int. Ed. 2020, 59, 15674 –15681, https://doi.org/10.1002/anie.202004463. German Edition: Angew. Chem. 2020, 132, 15804-15811, https://doi.org/10.1002/ange.202004463.

Joshi, H.; Ochoa-Hernández, C.; Nürenberg, E.; Kang, L.; Wang, F. R.; Weidenthaler, C.; Schmidt, W.; Schüth, F., Insights into the mechanochemical synthesis of Sn-β: Solid-state metal incorporation in beta zeolite.  Micropor. Mesopor. Mat. 2020, 309, https://doi.org/10.1016/j.micromeso.2020.110566.

Kazakova, M. A.; Morales, D. M.; Andronescu, C.; Elumeeva, K.; Selyutin, A. G.; Ishchenko, A. V.; Golubtsov, G. V.; Dieckhöfer, S.; Schuhmann, W.; Masa, J., Fe/Co/Ni mixed oxide nanoparticles supported on oxidized multi-walled carbon nanotubes as electrocatalysts for the oxygen reduction and the oxygen evolution reactions in alkaline media. Catal. Today, 2020, 357, 259-268, https://doi.org/10.1016/j.cattod.2019.02.047.

Krüger, J.; Wölper, C.; Schulz, S., Stepwise Bi-Bi bond formation - From a Bi-centered radical to Bi₄ butterfly and Bi₈ cuneane-type clusters. Inorg. Chem. 2020, 59, 11142-11151 https://doi.org/10.1021/acs.inorgchem.0c01657.

Loor, M.; Salloum, S.; Kawulok, P.; Izadi, S.; Bendt, G.; Guschlbauer, J.; Sundermeyer, J.;

Pérez, N.; Nielsch, K.; Schierning, G.; Schulz, S., Ionic liquid-based low-temperature synthesis of phase-pure tetradymite-type materials and their thermoelectric properties. Inorg. Chem. 2020, 59, 3428-3436, https://doi.org/10.1021/acs.inorgchem.9b03060.

Lorenz, J.; Yu, M.; Tüysüz. H.; Harms, C.; Dyck, A.; Wittstock, G. Coulometric titration of active sites at mesostructured cobalt oxide spinel by surface interrogation mode of scanning electrochemical microscopy, J. Phys. Chem. 2020, 124, 7737-7748, https://doi.org/10.1021/acs.jpcc.9b11114.

Maganas, D.; Kowalska, J.K.; Van Stappen, C.; DeBeer, S., Neese, F. Mechanism of L_2,3-edge X-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment - A case study on V(IV)/V(III) complexes. J. Chem. Phys. 152, 114107, https://doi.org/10.1063/1.5129029.

Möller, S.; Barwe, S.; Dieckhöfer, S.; Masa, J.; Andronescu, C.; Schuhmann, W., Differentiation between carbon corrosion and oxygen evolution catalyzed by NixB/C hybrid electrocatalysts in alkaline solution using differential electrochemical mass spectrometry. ChemElectroChem 2020, 7, 2680-2686, https://doi.org/10.1002/celc.202000697.

Morales, D. M.; Kazakova, M. A.; Dieckhöfer, S.; Selyutin, A. G.; Golubtsov, G. V.; Schuhmann, W.; Masa, J., Trimetallic Mn-Fe-Ni oxide nanoparticles supported on multi-walled carbon nanotubes as high-performance bifunctional ORR/OER electrocatalyst in alkaline media. Adv. Funct. Mater. 2019, 1905992, https://doi.org/10.1002/adfm.201905992.

Musikhin, S.; Fortugno, P.; Corbin, J. C.; Smallwood, G. J.; Dreier, T.; Daun, K. J.; Schulz, C., Characterization of few-layer graphene aerosols by laser-induced incandescence. Carbon 2020, 167, 870-880, https://doi.org/10.1016/j.carbon.2020.05.052.

Preiner, M.; Igarashi, K.; Muchowska, K. B.; Yu, M.; Varma, S. J.; Kleinermanns, K.; Nobu, M. K.; Kamagata, Y.; Tüysüz, H.; Moran, J.; Martin, W. F., A hydrogen-dependent geochemical analogue of primordial carbon and energy metabolism. Nat. Ecol. Evol. 2020, 4, 534-542, https://doi.org/10.1038/s41559-020-1125-6.

Priamushko, T.; Guillet-Nicolas, R.; Yu, M.; Doyle, M.; Weidenthaler, C.; Tüysüz, H.; Kleitz, F., Nanocast mixed Ni-Co-Mn oxides with controlled surface and pore structure for electrochemical oxygen evolution reaction. ACS Appl. Energy Mater. 2020, 3, 5597-5609, https://doi.org/10.1021/acsaem.0c00544.

Spiller, N.; Chilkuri, V.G.; DeBeer, S.; Neese, F. Sulfur vs. Selenium as bridging ligand in Di‐iron complexes: a theoretical analysis. Eur. J. Inorg. Chem. 2020, 1525-1538, https://doi.org/10.1002/ejic.202000033.

Stahl, B.; Bredow, T., Critical assessment of the DFT + U approach for the prediction of vanadium dioxide properties. J. Comput. Chem. 2020, 41, 258-265, https://doi.org/10.1002/jcc.26096.

Tran, V. A.; Neese, F., Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals.  J. Phys. Chem. 2020, 153, 054105, https://doi.org/10.1063/5.0013799.

Ulpe, A. C.; Bauerfeind, K. C. L.; Granone, L. I.; Arimi, A.; Megatif, L.; Dillert, R.; Warfsmann, S.; Taffa, D. H.; Wark, M.; Bahnemann, D. W.; Bredow, T., Photoelectrochemistry of ferrites: theoretical predictions vs. experimental results. Z. Phys. Chem. 2020, 234, 719-776, https://doi.org/10.1515/zpch-2019-1449.

Ulpe, A. C.; Bredow, T., GW-BSE calculations of electronic band gap and optical spectrum of ZnFe2O4: effect of cation distribution and spin configuration. ChemPhysChem 2020, 21, 546-551, https://doi.org/10.1002/cphc.201901088.

Van Stappen, C.; Decamps, L.; Cutsail, G. E.; Bjornsson, R.; Henthorn, J. T.; Birrell, J. A.; DeBeer, S., The spectroscopy of nitrogenases. Chem. Rev. 2020, 120, 5005-5081, https://doi.org/10.1021/acs.chemrev.9b00650.

Van Stappen, C.; Decamps, L.; Cutsail, G. E.; Bjornsson, R.; Henthorn, J. T.; Birrell, J. A.; DeBeer, S., The Spectroscopy of Nitrogenases. Chem. Rev. 2020, 120, 5005-5081, https://doi.org/10.1021/acs.chemrev.9b00650.

Wilde, P.; Dieckhöfer, S.; Quast, T.; Xiang, W.; Bhatt, A.; Chen, Y.-T.; Seisel, S.; Barwe, S.; Andronescu, C.; Li, T.; Schuhmann, W.; Masa, J., Insights into the formation, chemical stability and activity of transient NiyP@NiOx core-shell heterostructures for the oxygen evolution reaction. ACS Appl. Energy Mat. 2020, 3, 2304-2309, https://doi.org/10.1021/acsaem.9b02481.

Wollny, P.; Angel, S.; Wiggers, H.; Kempf, A. M.; Wlokas, I., Multiscale simulation of the formation of platinum-particles on alumina nanoparticles in a spray flame experiment. Fluids 2020, 5(4), 201; https://doi.org/10.3390/fluids5040201.

Yu, M.; Moon, G.-h.; Castillo, R. G.; DeBeer, S.; Weidenthaler, C.; Tüysüz, H., Dual role of silver moieties coupled with ordered mesoporous cobalt oxide towards electrocatalytic oxygen evolution reaction. Angew. Chem., Int. Ed. 2020, 59, 16544-16552, https://doi.org/10.1002/anie.202003801. German Edition: Angew. Chem. 2020, 132, 16687-16695, https://doi.org/10.1002/ange.202003801.

Yu, M.; Waag, F.; Chan, C. K.; Weidenthaler, C.; Barcikowski, S.; Tüysüz, H., Laser fragmentation induced defect-rich cobalt oxide nanoparticles for electrochemical oxygen evolution reaction. ChemSusChem, 2020 13, 520-528, https://doi.org/10.1002/cssc.201903186.